2-[6-amino-5-[4-[[4-(pyrrolidin-3-ylamino)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol

C25H31N7O — CID 177309439

IUPAC2-[6-amino-5-[4-[[4-(pyrrolidin-3-ylamino)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CCN(Cc2ccc(NC3CCNC3)cc2)CC1
InChIInChI=1S/C25H31N7O/c26-25-23(15-22(29-30-25)21-3-1-2-4-24(21)33)32-13-11-31(12-14-32)17-18-5-7-19(8-6-18)28-20-9-10-27-16-20/h1-8,15,20,27-28,33H,9-14,16-17H2,(H2,26,30)
InChIKeyKGESYBVHVSJIMH-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.53
Rot. Bonds6

About 2-[6-amino-5-[4-[[4-(pyrrolidin-3-ylamino)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[4-[[4-(pyrrolidin-3-ylamino)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol (PubChem CID 177309439) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[6-amino-5-[4-[[4-(pyrrolidin-3-ylamino)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[4-[[4-(pyrrolidin-3-ylamino)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol
PubChem CID177309439
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name2-[6-amino-5-[4-[[4-(pyrrolidin-3-ylamino)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CCN(Cc2ccc(NC3CCNC3)cc2)CC1
InChIInChI=1S/C25H31N7O/c26-25-23(15-22(29-30-25)21-3-1-2-4-24(21)33)32-13-11-31(12-14-32)17-18-5-7-19(8-6-18)28-20-9-10-27-16-20/h1-8,15,20,27-28,33H,9-14,16-17H2,(H2,26,30)
InChIKeyKGESYBVHVSJIMH-UHFFFAOYSA-N
XLogP2.53
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-amino-5-[4-[[4-(3-hydroxypropyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol
CID 146522870
2-[6-amino-5-(4-ethylpiperazin-1-yl)pyridazin-3-yl]phenol
CID 171638960
2-[6-amino-5-[(1S,5R)-8-[3-(piperidin-4-ylamino)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 170624837
2-[5-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-aminopyridazin-3-yl]phenol
CID 137029430
2-[6-amino-5-[8-[3-(piperazin-1-ylmethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol;hydrobromide
CID 164578458
2-[6-amino-5-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenol
CID 152825660
2-[6-amino-5-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenol
CID 147428670
1-[6-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172610774
2-[6-amino-5-[(3R)-3,6-dimethylazepan-1-yl]pyridazin-3-yl]phenol;1-[(2-methyl-4-pyridinyl)methyl]piperazine
CID 170625421
2-[6-amino-5-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenol;ethane
CID 171638010
4-[[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]methyl]piperazine-1-carboxamide
CID 155404752
1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethanone;ethane
CID 160949822

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[4-[[4-(pyrrolidin-3-ylamino)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[4-[[4-(pyrrolidin-3-ylamino)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol (CID 177309439) is 2-[6-amino-5-[4-[[4-(pyrrolidin-3-ylamino)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[4-[[4-(pyrrolidin-3-ylamino)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[4-[[4-(pyrrolidin-3-ylamino)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol is Nc1nnc(-c2ccccc2O)cc1N1CCN(Cc2ccc(NC3CCNC3)cc2)CC1.
What is the InChIKey of 2-[6-amino-5-[4-[[4-(pyrrolidin-3-ylamino)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol?
The InChIKey is KGESYBVHVSJIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O/c26-25-23(15-22(29-30-25)21-3-1-2-4-24(21)33)32-13-11-31(12-14-32)17-18-5-7-19(8-6-18)28-20-9-10-27-16-20/h1-8,15,20,27-28,33H,9-14,16-17H2,(H2,26,30).
What are the key properties of 2-[6-amino-5-[4-[[4-(pyrrolidin-3-ylamino)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[4-[[4-(pyrrolidin-3-ylamino)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol has a molecular weight of 445.57 g/mol, XLogP of 2.53, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[4-[[4-(pyrrolidin-3-ylamino)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 177309439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).